Materials Design Group

SMACT

Python package to aid materials design and informatics

MacroDensity

Python package to analyse electron density & electrostatic potential grids

CarrierCapture.jl

Julia package to compute trap-assisted electron and hole capture in semiconductors

Phonons

A collection of structures, force constants and phonon data obtained from first-principles calculations

ElementEmbeddings

Python package to interact with high-dimensional representations of the chemical elements

PDynA

Python package to analyse the structural dynamics of perovskites

PyTASER

Python package to simulate differential absorption spectra of crystals from first principles

Crystal_structures

A collection of crystal structures from first-principles simulations

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

MLFF

A collection of files related to machine learning force fields

GQCA_alloys

Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)

VMOF

A general forcefield for phonon properties of metal-organic frameworks

polytype

A set of tools and structures for modelling perovskite polytypes

SMACT_workflows

Computational experiments using SMACT for materials design

WMD-group.github.io

Group website

Dielectric_ML

Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"

TrapLimitedConversion

Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

CrystalSpace

Dash app to explore crystal chemical space

ferro_scripts

skipspecies

Distributed representations of ions, inspired by SkipAtom and Skip-Gram

phononDB

Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

polyhedron_distortion

tutorials

unlockNN

A Python package for adding uncertainties to neural network models of chemical systems.

.github

ChalcogenideGrowth

Thermodynamic modelling of chalcogenides phase equilibria

redox_descriptors

Repository to accompany publication on Rapid Simulations of Electrostatic and Electronic Contributions to Anion Redox

SCPC-Method

sumo

Heavyweight plotting tools for ab initio calculations